N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide

C46H64F4N2O11 — CID 118546587

IUPACN-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](CCCN(c3c(F)c(F)cc(F)c3F)C(CC[C@H]3O[C@@H]4O[C@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64OO5)C(=O)NCC(=O)CO)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C46H64F4N2O11/c1-23-9-11-30-25(3)35(56-41-45(30)28(23)15-17-43(5,58-41)60-62-45)8-7-19-52(39-37(49)32(47)20-33(48)38(39)50)34(40(55)51-21-27(54)22-53)13-14-36-26(4)31-12-10-24(2)29-16-18-44(6)59-42(57-36)46(29,31)63-61-44/h20,23-26,28-31,34-36,41-42,53H,7-19,21-22H2,1-6H3,(H,51,55)/t23-,24-,25-,26-,28?,29?,30?,31?,34?,35-,36-,41-,42-,43+,44+,45-,46-/m1/s1
InChIKeyBGGXVGNYPSEACC-XOTXGUIASA-N
MW897.01 g/mol
LogP7.16
Rot. Bonds13

About N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide

N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide (PubChem CID 118546587) has the molecular formula C46H64F4N2O11 and a molecular weight of 897.01 g/mol. Its IUPAC name is N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide
PubChem CID118546587
Molecular FormulaC46H64F4N2O11
Molecular Weight897.01 g/mol
Exact Mass896.44
IUPAC NameN-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](CCCN(c3c(F)c(F)cc(F)c3F)C(CC[C@H]3O[C@@H]4O[C@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64OO5)C(=O)NCC(=O)CO)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C46H64F4N2O11/c1-23-9-11-30-25(3)35(56-41-45(30)28(23)15-17-43(5,58-41)60-62-45)8-7-19-52(39-37(49)32(47)20-33(48)38(39)50)34(40(55)51-21-27(54)22-53)13-14-36-26(4)31-12-10-24(2)29-16-18-44(6)59-42(57-36)46(29,31)63-61-44/h20,23-26,28-31,34-36,41-42,53H,7-19,21-22H2,1-6H3,(H,51,55)/t23-,24-,25-,26-,28?,29?,30?,31?,34?,35-,36-,41-,42-,43+,44+,45-,46-/m1/s1
InChIKeyBGGXVGNYPSEACC-XOTXGUIASA-N
XLogP7.16
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.01
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide?
The IUPAC name of N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide (CID 118546587) is N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide.
What is the SMILES notation for N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide?
The canonical SMILES for N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide is C[C@@H]1CCC2[C@@H](C)[C@@H](CCCN(c3c(F)c(F)cc(F)c3F)C(CC[C@H]3O[C@@H]4O[C@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64OO5)C(=O)NCC(=O)CO)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4.
What is the InChIKey of N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide?
The InChIKey is BGGXVGNYPSEACC-XOTXGUIASA-N. The full InChI is InChI=1S/C46H64F4N2O11/c1-23-9-11-30-25(3)35(56-41-45(30)28(23)15-17-43(5,58-41)60-62-45)8-7-19-52(39-37(49)32(47)20-33(48)38(39)50)34(40(55)51-21-27(54)22-53)13-14-36-26(4)31-12-10-24(2)29-16-18-44(6)59-42(57-36)46(29,31)63-61-44/h20,23-26,28-31,34-36,41-42,53H,7-19,21-22H2,1-6H3,(H,51,55)/t23-,24-,25-,26-,28?,29?,30?,31?,34?,35-,36-,41-,42-,43+,44+,45-,46-/m1/s1.
What are the key properties of N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide?
N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide has a molecular weight of 897.01 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-oxopropyl)-2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanamide is sourced from PubChem (CID 118546587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).